Technology combines modern machine learning methods with a mathematical approach – Lebedev’s cage. This made it possible to reduce the amount of data 42 times for training and reduce memory requirements by 8 times. The neural network works four times faster than foreign analogues.
A feature of development is high accuracy when working with medical molecules, including sulfur, bromine and iodine compounds. Estimation errors in the system are half of the European DEEPDFT analogue.
Quantum-chemical calculations traditionally require a lot of time and powerful computers. The new AI system simplifies this process and makes it more accessible for chemists and biologists.
Development has already shown efficiency in tests. In the future, it can accelerate the creation of new drugs and materials and reduce research time and costs.
Source: Ferra
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